[Rdkit-discuss] How to Set AtomPDBResidueInfo to None?
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From: Wang S. <shu...@gm...> - 2023-10-26 16:08:49
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Hi all,
If I create a molecule from smiles:
```
from rdkit import Chem
mol = Chem.MolFromSmiles("C")
for atm in mol.GetAtoms():
print(atm.GetPDBResidueInfo())
```
then the pdb residue info for each atom is None
However, if I created a molecule from pdb, is it possible to delete the pdb
residue info associated to each atom, so that None is returned still? For
illustrative purposes:
```
from rdkit import Chem
from rdkit.Chem import AllChem
mol = Chem.MolFromSmiles("C")
mol = AllChem.AssignBondOrdersFromTemplate(
mol, Chem.MolFromPDBBlock(Chem.MolToPDBBlock(mol))
)
## !! This would instead return an "ValueError: MonomerInfo is not a PDB
Residue"
for atm in mol.GetAtoms():
atm.SetMonomerInfo(Chem.AtomMonomerInfo())
print(atm.GetPDBResidueInfo())
```
Is it possible to set PDBResidueInfo to None? Or will I have to work around
it by say writing out an intermediate sdf file and read it back in?
Thank you
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